Vibrational Frequencies calculated at PBEPBE/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3086 |
3057 |
4.08 |
|
|
|
2 |
A' |
3002 |
2974 |
1.71 |
|
|
|
3 |
A' |
1428 |
1415 |
0.77 |
|
|
|
4 |
A' |
1368 |
1355 |
43.92 |
|
|
|
5 |
A' |
1196 |
1185 |
136.89 |
|
|
|
6 |
A' |
1089 |
1079 |
181.13 |
|
|
|
7 |
A' |
864 |
857 |
123.63 |
|
|
|
8 |
A' |
645 |
639 |
74.81 |
|
|
|
9 |
A' |
525 |
520 |
14.78 |
|
|
|
10 |
A' |
405 |
401 |
6.48 |
|
|
|
11 |
A' |
292 |
289 |
0.81 |
|
|
|
12 |
A" |
3103 |
3075 |
2.31 |
|
|
|
13 |
A" |
1427 |
1414 |
2.25 |
|
|
|
14 |
A" |
1165 |
1154 |
171.19 |
|
|
|
15 |
A" |
933 |
925 |
61.62 |
|
|
|
16 |
A" |
416 |
412 |
0.09 |
|
|
|
17 |
A" |
321 |
318 |
0.55 |
|
|
|
18 |
A" |
248 |
246 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10755.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10657.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.247 |
|
|
|
2 |
C |
-0.323 |
|
|
|
3 |
Cl |
-0.073 |
|
|
|
4 |
F |
-0.161 |
|
|
|
5 |
F |
-0.161 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.008 |
2.060 |
0.000 |
2.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.094 |
-1.512 |
0.000 |
y |
-1.512 |
-33.789 |
0.000 |
z |
0.000 |
0.000 |
-36.392 |
|
Traceless |
| x | y | z |
x |
-0.003 |
-1.512 |
0.000 |
y |
-1.512 |
1.954 |
0.000 |
z |
0.000 |
0.000 |
-1.951 |
|
Polar |
3z2-r2 | -3.901 |
x2-y2 | -1.305 |
xy | -1.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.764 |
-0.480 |
0.000 |
y |
-0.480 |
4.616 |
0.000 |
z |
0.000 |
0.000 |
4.232 |
<r2> (average value of r
2) Å
2
<r2> |
132.405 |
(<r2>)1/2 |
11.507 |